[(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone

C17H22N4O2S — CID 125140633

About [(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone

[(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone (PubChem CID 125140633) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is [(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone.

Molecular Properties

• Compound Name: [(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone
• PubChem CID: 125140633
• Molecular Formula: C17H22N4O2S
• Molecular Weight: 346.46 g/mol
• Exact Mass: 346.15
• IUPAC Name: [(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone
• SMILES: CNc1nc(C)cc(C(=O)N2CCC[C@H]2C[C@H](O)c2cccs2)n1
• InChI: InChI=1S/C17H22N4O2S/c1-11-9-13(20-17(18-2)19-11)16(23)21-7-3-5-12(21)10-14(22)15-6-4-8-24-15/h4,6,8-9,12,14,22H,3,5,7,10H2,1-2H3,(H,18,19,20)/t12-,14-/m0/s1
• InChIKey: MUUJDWYEHNRNKD-JSGCOSHPSA-N
• XLogP: 2.62
• TPSA: 78.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	346.46
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone?

The IUPAC name of [(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone (CID 125140633) is [(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone.

What is the SMILES notation for [(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone?

The canonical SMILES for [(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone is CNc1nc(C)cc(C(=O)N2CCC[C@H]2C[C@H](O)c2cccs2)n1.

What is the InChIKey of [(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone?

The InChIKey is MUUJDWYEHNRNKD-JSGCOSHPSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-11-9-13(20-17(18-2)19-11)16(23)21-7-3-5-12(21)10-14(22)15-6-4-8-24-15/h4,6,8-9,12,14,22H,3,5,7,10H2,1-2H3,(H,18,19,20)/t12-,14-/m0/s1.

What are the key properties of [(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone?

[(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone has a molecular weight of 346.46 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-2-[(2S)-2-hydroxy-2-thiophen-2-ylethyl]pyrrolidin-1-yl]-[6-methyl-2-(methylamino)pyrimidin-4-yl]methanone is sourced from PubChem (CID 125140633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).